N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 348767
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H18N6O/c26-19(20-12-16-13-24-10-5-4-8-18(24)21-16)17-14-25(23-22-17)11-9-15-6-2-1-3-7-15/h1-8,10,13-14H,9,11-12H2,(H,20,26)
• InChIKey: BILKLXYXXCJEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.557875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5500674
• LogD (pH = 7.4): 2.0716572
• Log P: 2.0857797
• 摩尔折射率: 110.2579 cm^3
• 极化性: 36.618217 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.35
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6